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IBS-ZINC01472979

 MMsINC code: MMs01770321
Type: Neutral
Formula: C23H23N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)CC)=CC(CCC)=C2C#N
InChI:   InChI=1/C23H22N4/c1-3-7-17-14-22(25-18-12-10-16(4-2)11-13-18)27-21-9-6-5-8-20(21)26-23(27)19(17)15-24/h5-6,8-14,25H,3-4,7H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.465 g/mol  logS: -7.08931  SlogP: 5.01915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623759  Sterimol/B1: 2.01713  Sterimol/B2: 3.33291  Sterimol/B3: 3.86312
  Sterimol/B4: 13.0645  Sterimol/L: 16.8828 
 
 Surface and Volume Properties
  Accessible surface: 656.524  Positive charged surface: 412.025  Negative charged surface: 244.499  Volume: 370.25
  Hydrophobic surface: 493.941  Hydrophilic surface: 162.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01770322
IBS-ZINC01472979